Coumaroyl tartaric acid (p-)
precursor
Showing entry for Coumaroyl tartaric acid (p-)
Identification
- PhytoHub ID
- PHUB000596
- Name
- Coumaroyl tartaric acid (p-)
- Systematic Name
- Not Available
- Synonyms
- coutaric acid
- CAS Number
- Not Available
- Average Mass
- 296.231
- Monoisotopic Mass
- 296.053217346
- Chemical Formula
- C13H12O8
- IUPAC Name
- 2-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
- InChI Key
- INYJZRKTYXTZHP-ZZXKWVIFSA-N
- InChI Identifier
InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+
- SMILES
[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OC(C(O)C(O)=O)C(O)=O
- Structure
Structure for Coumaroyl tartaric acid (p-)
Calculated Properties
- Solubility (ALOGPS)
- 8.63e-01 g/l
- LogS (ALOGPS)
- -2.54
- LogP (ALOGPS)
- 1.49
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 7
- Polar Surface Area
- 141.35999999999999
- Refractivity
- 67.76200000000001
- Polarizability
- 27.2687344984935
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.345612995541209
- pKa (strongest acidic)
- 3.151380429466035
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available